REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1tl5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPKHEFSVDM TCGGCAEAVS RVLNKLGGVK YDIDLPNKKV CIESEHSMDT DATA SEQUENCE LLATLKKTGK TVSYLGLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.509 4.480 0.048 0.000 0.227 1 M C 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.319 55.300 0.033 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 P HA 0.356 4.811 4.420 -0.059 -0.071 0.279 2 P C -2.409 174.861 177.300 -0.050 0.000 1.276 2 P CA -0.648 62.427 63.100 -0.041 0.000 0.801 2 P CB 2.008 33.671 31.700 -0.062 0.000 1.127 3 K N -0.995 119.311 120.400 -0.157 0.000 2.203 3 K HA 0.534 5.036 4.320 0.031 -0.164 0.251 3 K C -1.031 175.379 176.600 -0.317 0.000 0.944 3 K CA -1.364 54.863 56.287 -0.099 0.000 0.829 3 K CB 2.904 35.380 32.500 -0.040 0.000 1.125 3 K HN 0.703 8.696 8.250 -0.230 0.118 0.430 4 H N 2.500 121.665 119.070 0.157 0.000 2.961 4 H HA 0.523 5.276 4.556 0.081 -0.148 0.371 4 H C -1.546 173.875 175.328 0.156 0.000 1.190 4 H CA -1.018 55.124 56.048 0.157 0.000 1.138 4 H CB 5.036 34.963 29.762 0.274 0.000 1.816 4 H HN 0.973 9.394 8.280 0.235 0.000 0.551 5 E N -0.802 119.445 120.200 0.080 0.000 2.256 5 E HA 0.696 5.353 4.350 0.289 -0.134 0.267 5 E C -1.534 174.941 176.600 -0.208 0.000 0.892 5 E CA -1.435 55.000 56.400 0.058 0.000 0.775 5 E CB 4.068 33.757 29.700 -0.017 0.000 1.207 5 E HN -0.141 8.088 8.360 -0.051 0.101 0.420 6 F N 0.411 120.386 119.950 0.042 0.000 2.581 6 F HA 0.457 5.085 4.527 -0.008 -0.106 0.311 6 F C -0.764 175.045 175.800 0.014 0.000 1.113 6 F CA -1.102 56.920 58.000 0.037 0.000 0.935 6 F CB 4.206 43.263 39.000 0.095 0.000 1.232 6 F HN 1.130 9.669 8.300 0.399 0.000 0.445 7 S N 2.451 118.245 115.700 0.157 0.000 2.580 7 S HA 0.305 4.944 4.470 0.086 -0.117 0.274 7 S C -1.007 173.665 174.600 0.119 0.000 1.329 7 S CA 0.989 59.251 58.200 0.102 0.000 1.036 7 S CB 0.852 64.082 63.200 0.049 0.000 0.919 7 S HN 0.336 8.719 8.310 0.120 0.000 0.515 8 V N 0.479 120.440 119.914 0.078 0.000 3.141 8 V HA 0.221 4.519 4.120 0.055 -0.146 0.312 8 V C -1.186 174.929 176.094 0.035 0.000 1.157 8 V CA -2.305 60.027 62.300 0.053 0.000 1.041 8 V CB 3.100 34.947 31.823 0.039 0.000 1.071 8 V HN 0.589 8.714 8.190 0.063 0.103 0.441 9 D N 1.737 122.150 120.400 0.023 0.000 2.420 9 D HA 0.117 4.768 4.640 0.018 0.000 0.255 9 D C -0.760 175.545 176.300 0.009 0.000 1.185 9 D CA -0.939 53.070 54.000 0.016 0.000 0.904 9 D CB 0.760 41.568 40.800 0.014 0.000 1.102 9 D HN 0.164 8.545 8.370 0.018 0.000 0.534 10 M N 5.234 124.840 119.600 0.010 0.000 3.042 10 M HA -0.031 4.450 4.480 0.001 0.000 0.283 10 M C 0.421 176.723 176.300 0.004 0.000 1.473 10 M CA -0.110 55.194 55.300 0.005 0.000 1.583 10 M CB -1.788 30.817 32.600 0.008 0.000 1.221 10 M HN 0.282 8.581 8.290 0.014 0.000 0.518 11 T N 1.318 115.873 114.554 0.002 0.000 3.055 11 T HA -0.098 4.254 4.350 0.003 0.000 0.265 11 T C 0.060 174.760 174.700 0.001 0.000 1.111 11 T CA 1.126 63.227 62.100 0.002 0.000 1.118 11 T CB 0.305 69.174 68.868 0.001 0.000 0.909 11 T HN 0.171 8.378 8.240 0.001 0.032 0.501 12 C N 0.719 120.019 119.300 -0.001 0.000 2.994 12 C HA 0.301 4.762 4.460 0.001 0.000 0.305 12 C C 1.172 176.161 174.990 -0.000 0.000 1.251 12 C CA -2.421 56.597 59.018 -0.001 0.000 1.478 12 C CB 2.784 30.522 27.740 -0.003 0.000 1.922 12 C HN -0.745 7.443 8.230 -0.002 0.041 0.472 13 G N 3.636 112.437 108.800 0.002 0.000 2.505 13 G HA2 -0.336 3.627 3.960 0.005 0.000 0.220 13 G HA3 -0.336 3.626 3.960 0.004 0.000 0.220 13 G C 1.044 175.944 174.900 0.000 0.000 1.145 13 G CA 2.153 47.255 45.100 0.003 0.000 0.761 13 G HN 0.571 8.862 8.290 0.002 0.000 0.571 14 G N 0.145 108.944 108.800 -0.003 0.000 2.479 14 G HA2 -0.292 3.665 3.960 -0.006 0.000 0.220 14 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.220 14 G C 1.097 175.988 174.900 -0.014 0.000 1.115 14 G CA 1.435 46.531 45.100 -0.007 0.000 0.757 14 G HN -0.556 7.722 8.290 -0.002 0.011 0.560 15 C N 2.135 121.427 119.300 -0.013 0.000 2.401 15 C HA -0.415 4.029 4.460 -0.026 0.000 0.276 15 C C 1.610 176.583 174.990 -0.029 0.000 1.233 15 C CA 4.180 63.185 59.018 -0.021 0.000 1.753 15 C CB -1.164 26.568 27.740 -0.014 0.000 2.029 15 C HN 0.226 8.279 8.230 -0.008 0.173 0.478 16 A N -0.912 121.899 122.820 -0.015 0.000 1.902 16 A HA -0.337 3.972 4.320 -0.019 0.000 0.217 16 A C 1.806 179.377 177.584 -0.021 0.000 1.181 16 A CA 3.411 55.441 52.037 -0.010 0.000 0.623 16 A CB -0.907 18.101 19.000 0.013 0.000 0.818 16 A HN 0.391 8.417 8.150 -0.007 0.120 0.443 17 E N -1.086 119.104 120.200 -0.015 0.000 2.058 17 E HA -0.448 3.898 4.350 -0.007 0.000 0.194 17 E C 2.238 178.806 176.600 -0.053 0.000 0.997 17 E CA 3.079 59.467 56.400 -0.021 0.000 0.801 17 E CB -0.130 29.563 29.700 -0.012 0.000 0.746 17 E HN -0.526 7.750 8.360 -0.009 0.079 0.450 18 A N -0.142 122.644 122.820 -0.057 0.000 1.865 18 A HA -0.263 4.017 4.320 -0.068 0.000 0.217 18 A C 2.221 179.731 177.584 -0.123 0.000 1.191 18 A CA 3.300 55.292 52.037 -0.075 0.000 0.623 18 A CB -0.709 18.256 19.000 -0.059 0.000 0.826 18 A HN 0.274 8.215 8.150 -0.043 0.184 0.444 19 V N -1.303 118.527 119.914 -0.140 0.000 2.295 19 V HA -0.657 3.331 4.120 -0.220 0.000 0.246 19 V C 1.792 177.660 176.094 -0.375 0.000 1.049 19 V CA 4.823 66.990 62.300 -0.222 0.000 1.024 19 V CB -0.218 31.497 31.823 -0.180 0.000 0.648 19 V HN 0.205 8.334 8.190 -0.102 0.000 0.447 20 S N -0.295 115.207 115.700 -0.331 0.000 2.359 20 S HA -0.470 3.279 4.470 -1.203 0.000 0.223 20 S C 2.053 176.420 174.600 -0.388 0.000 1.039 20 S CA 3.708 61.626 58.200 -0.471 0.000 1.042 20 S CB -0.278 62.916 63.200 -0.011 0.000 0.915 20 S HN 0.249 8.342 8.310 -0.181 0.109 0.439 21 R N 0.890 121.281 120.500 -0.181 0.000 2.083 21 R HA -0.352 3.950 4.340 -0.064 0.000 0.237 21 R C 2.624 178.831 176.300 -0.155 0.000 1.137 21 R CA 3.474 59.505 56.100 -0.115 0.000 0.951 21 R CB -0.095 30.164 30.300 -0.069 0.000 0.851 21 R HN 0.272 8.349 8.270 -0.138 0.111 0.434 22 V N 1.095 120.893 119.914 -0.193 0.000 2.295 22 V HA -0.417 3.622 4.120 -0.136 0.000 0.246 22 V C 1.690 177.642 176.094 -0.237 0.000 1.049 22 V CA 4.052 66.241 62.300 -0.186 0.000 1.024 22 V CB -0.083 31.637 31.823 -0.172 0.000 0.648 22 V HN 0.089 8.163 8.190 -0.194 0.000 0.447 23 L N -1.696 119.294 121.223 -0.389 0.000 1.994 23 L HA -0.398 3.763 4.340 -0.299 0.000 0.208 23 L C 2.682 179.433 176.870 -0.198 0.000 1.071 23 L CA 2.977 57.575 54.840 -0.403 0.000 0.745 23 L CB -1.660 39.936 42.059 -0.771 0.000 0.892 23 L HN 0.245 8.177 8.230 -0.497 0.000 0.431 24 N N -0.328 118.296 118.700 -0.128 0.000 2.060 24 N HA -0.421 4.437 4.740 0.197 0.000 0.195 24 N C 2.477 177.984 175.510 -0.005 0.000 1.028 24 N CA 3.165 56.257 53.050 0.069 0.000 0.861 24 N CB 0.036 38.583 38.487 0.100 0.000 1.029 24 N HN 0.352 8.424 8.380 -0.338 0.106 0.428 25 K N -1.329 119.038 120.400 -0.056 0.000 2.152 25 K HA -0.279 4.025 4.320 -0.026 0.000 0.206 25 K C 1.865 178.429 176.600 -0.061 0.000 1.048 25 K CA 1.926 58.182 56.287 -0.051 0.000 0.933 25 K CB -0.494 31.967 32.500 -0.065 0.000 0.721 25 K HN 0.089 8.094 8.250 -0.091 0.190 0.447 26 L N -4.022 117.137 121.223 -0.108 0.000 2.046 26 L HA -0.256 4.017 4.340 -0.112 0.000 0.208 26 L C 0.831 177.627 176.870 -0.124 0.000 1.077 26 L CA 2.133 56.880 54.840 -0.153 0.000 0.747 26 L CB -0.006 41.891 42.059 -0.269 0.000 0.896 26 L HN -0.182 7.826 8.230 -0.129 0.145 0.432 27 G N -3.648 105.102 108.800 -0.084 0.000 2.010 27 G HA2 0.012 4.013 3.960 0.068 0.000 0.088 27 G HA3 0.012 4.069 3.960 0.161 0.000 0.088 27 G C -1.196 173.801 174.900 0.162 0.000 1.216 27 G CA -0.133 45.010 45.100 0.072 0.000 1.074 27 G HN -0.729 7.420 8.290 -0.076 0.095 0.300 28 G N 0.917 109.966 108.800 0.414 0.000 4.956 28 G HA2 0.329 4.398 3.960 0.181 0.000 0.290 28 G HA3 0.329 4.447 3.960 0.263 0.000 0.290 28 G C -1.974 173.139 174.900 0.356 0.000 1.352 28 G CA -0.214 45.076 45.100 0.318 0.000 0.983 28 G HN 0.127 9.022 8.290 1.008 0.000 0.581 29 V N 0.981 121.050 119.914 0.259 0.000 2.370 29 V HA 0.196 4.532 4.120 0.361 0.000 0.279 29 V C -1.358 174.826 176.094 0.150 0.000 1.029 29 V CA -1.968 60.488 62.300 0.260 0.000 0.870 29 V CB 1.470 33.372 31.823 0.132 0.000 0.984 29 V HN -0.487 7.819 8.190 0.192 0.000 0.451 30 K N 11.435 131.876 120.400 0.068 0.000 2.278 30 K HA 0.145 4.298 4.320 -0.277 0.000 0.289 30 K C -1.795 174.794 176.600 -0.017 0.000 1.080 30 K CA -1.473 54.763 56.287 -0.086 0.000 0.934 30 K CB -1.213 31.261 32.500 -0.043 0.000 1.093 30 K HN 0.452 8.775 8.250 0.120 0.000 0.459 31 Y N 2.031 122.347 120.300 0.027 0.000 2.457 31 Y HA 0.802 5.500 4.550 0.041 -0.123 0.333 31 Y C -0.739 175.171 175.900 0.017 0.000 1.119 31 Y CA -3.529 54.580 58.100 0.015 0.000 1.143 31 Y CB 2.434 40.872 38.460 -0.037 0.000 1.230 31 Y HN -0.365 7.366 8.280 -0.915 0.000 0.469 32 D N 1.001 121.483 120.400 0.135 0.000 2.855 32 D HA 0.260 4.913 4.640 0.023 0.000 0.241 32 D C -2.024 174.355 176.300 0.131 0.000 1.277 32 D CA 0.030 54.076 54.000 0.077 0.000 0.918 32 D CB 3.577 44.401 40.800 0.040 0.000 1.462 32 D HN 0.809 9.295 8.370 0.193 0.000 0.559 33 I N 3.013 123.657 120.570 0.122 0.000 2.354 33 I HA 0.077 4.309 4.170 0.103 0.000 0.292 33 I C -1.004 175.154 176.117 0.068 0.000 0.989 33 I CA -0.638 60.723 61.300 0.102 0.000 1.188 33 I CB 1.570 39.633 38.000 0.103 0.000 1.342 33 I HN 0.383 8.657 8.210 0.106 0.000 0.457 34 D N 8.049 128.486 120.400 0.061 0.000 2.427 34 D HA 0.287 4.950 4.640 0.039 0.000 0.226 34 D C -0.537 175.786 176.300 0.039 0.000 1.076 34 D CA -1.501 52.526 54.000 0.045 0.000 0.849 34 D CB 1.252 42.078 40.800 0.045 0.000 1.052 34 D HN 0.548 8.855 8.370 0.069 0.105 0.515 35 L N 6.474 127.715 121.223 0.031 0.000 2.034 35 L HA 0.148 4.503 4.340 0.025 0.000 0.203 35 L C 0.095 176.978 176.870 0.021 0.000 1.074 35 L CA 4.215 59.070 54.840 0.025 0.000 0.748 35 L CB -2.073 39.998 42.059 0.021 0.000 0.905 35 L HN 0.562 8.810 8.230 0.030 0.000 0.439 36 P HA -0.238 4.190 4.420 0.013 0.000 0.215 36 P C 0.396 177.705 177.300 0.016 0.000 1.157 36 P CA 2.439 65.548 63.100 0.015 0.000 0.874 36 P CB -0.693 31.015 31.700 0.014 0.000 0.790 37 N N -3.924 114.788 118.700 0.020 0.000 2.467 37 N HA -0.014 4.736 4.740 0.016 0.000 0.184 37 N C -0.861 174.664 175.510 0.024 0.000 1.106 37 N CA 0.064 53.126 53.050 0.020 0.000 0.892 37 N CB 0.556 39.055 38.487 0.021 0.000 0.969 37 N HN -0.013 8.850 8.380 0.022 -0.470 0.454 38 K N -4.603 115.813 120.400 0.027 0.000 3.239 38 K HA -0.430 4.010 4.320 0.030 -0.102 0.270 38 K C -1.722 174.904 176.600 0.044 0.000 1.049 38 K CA 1.047 57.353 56.287 0.031 0.000 0.769 38 K CB -2.905 29.609 32.500 0.024 0.000 1.305 38 K HN -0.181 7.896 8.250 0.026 0.189 0.469 39 K N -3.979 116.453 120.400 0.055 0.000 2.482 39 K HA 0.776 5.266 4.320 0.095 -0.113 0.257 39 K C -2.098 174.560 176.600 0.097 0.000 0.969 39 K CA -1.411 54.925 56.287 0.082 0.000 0.842 39 K CB 5.378 37.923 32.500 0.076 0.000 1.359 39 K HN 0.167 8.446 8.250 0.049 0.000 0.441 40 V N 0.164 120.165 119.914 0.144 0.000 2.604 40 V HA 0.810 5.169 4.120 0.126 -0.164 0.305 40 V C -1.632 174.613 176.094 0.252 0.000 1.043 40 V CA -2.237 60.154 62.300 0.152 0.000 0.888 40 V CB 3.747 35.609 31.823 0.065 0.000 0.995 40 V HN 0.820 9.020 8.190 0.201 0.111 0.429 41 C N 3.534 122.965 119.300 0.217 0.000 2.529 41 C HA 0.989 5.801 4.460 0.362 -0.135 0.329 41 C C -1.578 173.564 174.990 0.252 0.000 1.194 41 C CA -3.729 55.441 59.018 0.254 0.000 1.779 41 C CB 3.552 31.386 27.740 0.157 0.000 2.322 41 C HN 1.026 9.359 8.230 0.172 0.000 0.500 42 I N -0.169 120.587 120.570 0.310 0.000 2.619 42 I HA 0.475 4.903 4.170 0.213 -0.130 0.292 42 I C -2.168 174.093 176.117 0.240 0.000 1.100 42 I CA -0.689 60.779 61.300 0.281 0.000 1.043 42 I CB 4.242 42.451 38.000 0.348 0.000 1.239 42 I HN 1.020 9.443 8.210 0.356 0.000 0.420 43 E N 7.138 127.439 120.200 0.168 0.000 2.768 43 E HA 0.540 5.159 4.350 0.144 -0.183 0.290 43 E C -2.084 174.585 176.600 0.114 0.000 1.100 43 E CA -0.825 55.650 56.400 0.125 0.000 0.768 43 E CB 2.069 31.812 29.700 0.072 0.000 1.501 43 E HN 0.499 8.946 8.360 0.144 0.000 0.384 44 S N 3.311 119.103 115.700 0.153 0.000 2.565 44 S HA 0.339 4.867 4.470 0.097 0.000 0.269 44 S C -1.127 173.563 174.600 0.149 0.000 1.153 44 S CA -0.887 57.400 58.200 0.145 0.000 0.835 44 S CB 2.180 65.501 63.200 0.201 0.000 1.122 44 S HN -0.324 8.102 8.310 0.194 0.000 0.462 45 E N 0.528 120.776 120.200 0.081 0.000 2.489 45 E HA 0.011 4.406 4.350 0.075 0.000 0.193 45 E C -0.522 176.101 176.600 0.039 0.000 1.057 45 E CA 0.603 57.028 56.400 0.041 0.000 0.866 45 E CB 0.201 29.889 29.700 -0.020 0.000 0.916 45 E HN 0.328 8.715 8.360 0.045 0.000 0.500 46 H N -0.247 118.862 119.070 0.065 0.000 2.886 46 H HA -0.014 4.565 4.556 0.038 0.000 0.329 46 H C -0.141 175.220 175.328 0.055 0.000 1.044 46 H CA 0.206 56.285 56.048 0.051 0.000 1.456 46 H CB 0.537 30.328 29.762 0.049 0.000 1.464 46 H HN -0.364 7.993 8.280 0.258 0.078 0.573 47 S N 3.464 119.257 115.700 0.154 0.000 2.552 47 S HA -0.086 4.438 4.470 0.091 0.000 0.289 47 S C 1.564 176.182 174.600 0.030 0.000 1.304 47 S CA -0.223 58.026 58.200 0.081 0.000 1.063 47 S CB 0.771 63.998 63.200 0.045 0.000 0.848 47 S HN 0.343 8.740 8.310 0.147 0.000 0.499 48 M N 7.602 127.166 119.600 -0.059 0.000 2.113 48 M HA -0.451 3.884 4.480 -0.241 0.000 0.255 48 M C 1.390 177.584 176.300 -0.176 0.000 1.073 48 M CA 4.140 59.285 55.300 -0.258 0.000 1.091 48 M CB 0.085 32.352 32.600 -0.554 0.000 1.309 48 M HN 0.758 9.039 8.290 -0.014 0.000 0.407 49 D N -1.709 118.607 120.400 -0.141 0.000 2.092 49 D HA -0.277 4.274 4.640 -0.149 0.000 0.193 49 D C 1.401 177.662 176.300 -0.065 0.000 0.994 49 D CA 4.384 58.319 54.000 -0.109 0.000 0.828 49 D CB -0.480 40.275 40.800 -0.076 0.000 0.963 49 D HN -0.270 8.029 8.370 -0.119 0.000 0.450 50 T N 1.609 116.143 114.554 -0.034 0.000 2.624 50 T HA -0.454 3.883 4.350 -0.022 0.000 0.268 50 T C 1.923 176.594 174.700 -0.047 0.000 1.041 50 T CA 4.454 66.542 62.100 -0.020 0.000 1.159 50 T CB -0.204 68.679 68.868 0.025 0.000 0.863 50 T HN -0.201 8.025 8.240 -0.023 0.000 0.434 51 L N 0.631 121.825 121.223 -0.048 0.000 1.976 51 L HA -0.383 3.883 4.340 -0.123 0.000 0.209 51 L C 1.723 178.548 176.870 -0.074 0.000 1.071 51 L CA 3.124 57.916 54.840 -0.080 0.000 0.746 51 L CB -0.572 41.458 42.059 -0.048 0.000 0.890 51 L HN -0.177 8.037 8.230 -0.025 0.000 0.432 52 L N -1.819 119.393 121.223 -0.019 0.000 2.129 52 L HA -0.490 3.915 4.340 0.107 0.000 0.212 52 L C 2.029 178.891 176.870 -0.013 0.000 1.087 52 L CA 2.968 57.827 54.840 0.031 0.000 0.757 52 L CB -0.221 41.825 42.059 -0.023 0.000 0.896 52 L HN 0.401 8.512 8.230 -0.022 0.105 0.434 53 A N -1.866 120.931 122.820 -0.038 0.000 1.872 53 A HA -0.323 3.981 4.320 -0.027 0.000 0.214 53 A C 1.806 179.362 177.584 -0.046 0.000 1.187 53 A CA 3.090 55.105 52.037 -0.037 0.000 0.614 53 A CB -0.667 18.312 19.000 -0.036 0.000 0.826 53 A HN 0.528 8.527 8.150 -0.047 0.123 0.442 54 T N 1.593 116.108 114.554 -0.064 0.000 2.595 54 T HA -0.311 3.999 4.350 -0.066 0.000 0.264 54 T C 2.367 177.012 174.700 -0.092 0.000 1.058 54 T CA 4.352 66.404 62.100 -0.081 0.000 1.166 54 T CB 0.073 68.877 68.868 -0.106 0.000 0.863 54 T HN -0.283 7.847 8.240 -0.067 0.071 0.415 55 L N -2.398 118.754 121.223 -0.120 0.000 2.187 55 L HA -0.215 4.032 4.340 -0.154 0.000 0.213 55 L C 1.384 178.199 176.870 -0.092 0.000 1.100 55 L CA 3.328 58.082 54.840 -0.143 0.000 0.765 55 L CB -1.764 40.159 42.059 -0.227 0.000 0.904 55 L HN 0.524 8.676 8.230 -0.129 0.000 0.437 56 K N 0.155 120.521 120.400 -0.056 0.000 2.127 56 K HA -0.497 3.817 4.320 -0.010 0.000 0.212 56 K C 2.287 178.867 176.600 -0.032 0.000 1.050 56 K CA 3.602 59.873 56.287 -0.026 0.000 0.929 56 K CB -0.517 31.974 32.500 -0.015 0.000 0.715 56 K HN -0.414 7.783 8.250 -0.056 0.020 0.457 57 K N -3.885 116.489 120.400 -0.043 0.000 2.360 57 K HA -0.273 4.029 4.320 -0.030 0.000 0.201 57 K C 2.223 178.799 176.600 -0.041 0.000 1.046 57 K CA 2.298 58.562 56.287 -0.039 0.000 0.940 57 K CB -0.202 32.272 32.500 -0.044 0.000 0.748 57 K HN -0.315 7.776 8.250 -0.052 0.128 0.465 58 T N -4.827 109.696 114.554 -0.052 0.000 2.833 58 T HA -0.265 4.056 4.350 -0.049 0.000 0.269 58 T C 1.277 175.957 174.700 -0.032 0.000 1.054 58 T CA 1.399 63.470 62.100 -0.049 0.000 1.135 58 T CB 0.130 68.959 68.868 -0.065 0.000 0.869 58 T HN -0.196 7.848 8.240 -0.061 0.160 0.466 59 G N 2.570 111.355 108.800 -0.024 0.000 2.295 59 G HA2 -0.392 3.563 3.960 -0.008 0.000 0.287 59 G HA3 -0.392 3.560 3.960 -0.013 0.000 0.287 59 G C -0.426 174.468 174.900 -0.010 0.000 1.055 59 G CA 0.754 45.846 45.100 -0.013 0.000 0.922 59 G HN -0.089 8.042 8.290 -0.027 0.143 0.503 60 K N -0.996 119.397 120.400 -0.011 0.000 2.393 60 K HA 0.351 4.669 4.320 -0.002 0.000 0.241 60 K C 1.362 177.968 176.600 0.009 0.000 1.055 60 K CA -2.549 53.736 56.287 -0.004 0.000 0.951 60 K CB 0.836 33.329 32.500 -0.012 0.000 1.285 60 K HN -0.775 7.466 8.250 -0.016 0.000 0.500 61 T N 3.793 118.356 114.554 0.016 0.000 3.658 61 T HA -0.139 4.230 4.350 0.032 0.000 0.250 61 T C -0.265 174.465 174.700 0.049 0.000 1.060 61 T CA 0.746 62.864 62.100 0.030 0.000 0.962 61 T CB -0.829 68.054 68.868 0.024 0.000 1.075 61 T HN 0.456 8.703 8.240 0.011 0.000 0.610 62 V N 5.155 125.098 119.914 0.049 0.000 2.302 62 V HA -0.002 4.351 4.120 0.089 -0.179 0.244 62 V C -1.323 174.873 176.094 0.170 0.000 1.160 62 V CA -0.600 61.747 62.300 0.079 0.000 1.127 62 V CB -0.493 31.331 31.823 0.002 0.000 1.253 62 V HN -0.333 7.752 8.190 0.031 0.124 0.496 63 S N 7.920 123.741 115.700 0.202 0.000 2.549 63 S HA 0.225 4.817 4.470 0.204 0.000 0.297 63 S C -1.926 172.830 174.600 0.261 0.000 1.115 63 S CA -1.884 56.435 58.200 0.199 0.000 1.059 63 S CB 2.212 65.471 63.200 0.098 0.000 1.046 63 S HN 0.403 8.711 8.310 0.172 0.104 0.506 64 Y N 4.912 125.243 120.300 0.052 0.000 2.328 64 Y HA 0.043 4.245 4.550 -0.580 0.000 0.337 64 Y C -1.641 174.121 175.900 -0.230 0.000 1.008 64 Y CA -0.744 57.201 58.100 -0.257 0.000 1.129 64 Y CB 1.624 39.922 38.460 -0.269 0.000 1.185 64 Y HN 0.192 8.616 8.280 0.239 0.000 0.476 65 L N 5.195 125.740 121.223 -1.130 0.000 2.564 65 L HA 0.508 4.274 4.340 -0.958 0.000 0.259 65 L C -2.381 174.066 176.870 -0.704 0.000 1.101 65 L CA -0.694 53.633 54.840 -0.855 0.000 0.900 65 L CB 0.405 42.241 42.059 -0.372 0.000 1.110 65 L HN 0.566 8.040 8.230 -1.072 0.113 0.468 66 G N -0.267 108.048 108.800 -0.808 0.000 2.282 66 G HA2 -0.045 3.789 3.960 -0.210 0.000 0.274 66 G HA3 -0.045 3.791 3.960 -0.207 0.000 0.274 66 G C -2.971 171.940 174.900 0.018 0.000 1.718 66 G CA 0.140 45.071 45.100 -0.281 0.000 0.927 66 G HN -0.144 7.250 8.290 -1.495 0.000 0.733 67 L N -3.919 117.325 121.223 0.035 0.000 2.464 67 L HA 1.036 5.349 4.340 -0.335 -0.174 0.266 67 L C -2.211 174.587 176.870 -0.120 0.000 0.965 67 L CA -1.608 53.209 54.840 -0.039 0.000 0.833 67 L CB 3.615 45.791 42.059 0.195 0.000 1.296 67 L HN 0.182 8.394 8.230 -0.030 0.000 0.405 68 E N 0.000 120.069 120.200 -0.218 0.000 0.000 68 E HA 0.000 4.302 4.350 -0.080 0.000 0.000 68 E CA 0.000 56.323 56.400 -0.128 0.000 0.000 68 E CB 0.000 29.636 29.700 -0.107 0.000 0.000 68 E HN 0.000 8.115 8.360 -0.408 0.000 0.000